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ENAMINE-ZINC03886940

 MMsINC code: MMs01528240
Type: Neutral
Formula: C7H15NO
SMILES:   O1CC(NCC1C)CC
InChI:   InChI=1/C7H15NO/c1-3-7-5-9-6(2)4-8-7/h6-8H,3-5H2,1-2H3/t6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=28.2648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -0.50515  SlogP: 0.7733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939268  Sterimol/B1: 2.68704  Sterimol/B2: 2.75504  Sterimol/B3: 2.97967
  Sterimol/B4: 4.47655  Sterimol/L: 11.1176 
 
 Surface and Volume Properties
  Accessible surface: 330.836  Positive charged surface: 265.232  Negative charged surface: 65.6042  Volume: 145.625
  Hydrophobic surface: 259.435  Hydrophilic surface: 71.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01528241
ENAMINE-ZINC03886940